NP-MRD: Showing NP-Card for [2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol (NP0051646)

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Record Information

Version

2.0

Created at

2022-04-27 22:56:10 UTC

Updated at

2022-04-27 22:56:10 UTC

NP-MRD ID

NP0051646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol

Description

(2S,3R,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]Pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. [2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol is found in Stemonoporus canaliculatus. Based on a literature review very few articles have been published on (2S,3R,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]Pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200562D          

 51 59  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 28 67  1  0
 26 66  1  0
M  END


  Mrv1652304282200562D          

 51 59  0  0  1  0            999 V2000
    1.3466   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1269   -0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7570    0.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9740    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.1578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1517   -0.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0983    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0767    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    3.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    4.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -2.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -2.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 23 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
  3 39  1  6  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  1 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1OC2=CC(O)=CC3=C2[C@H]1C1=C([C@H]([C@H]2[C@H]3[C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35-,39+,40-,41-,42+/m1/s1

> <INCHI_KEY>
UXHSAOFTHSNXMK-KJEVTLEKSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
71.70592692715289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
7.8722581356666685

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.21215376889795

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.815294724328085

> <JCHEM_PKA_STRONGEST_BASIC>
-5.450553451789763

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
190.52599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.514  -1.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.975  -2.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.352  -1.466   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.837  -0.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.146   1.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.685   1.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.308   1.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.823  -0.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.283  -0.285   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.183   1.183   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.068   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.239   3.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.649   4.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.890   3.315   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.820   5.759   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.630  -1.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.012  -2.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.925  -4.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.456  -4.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.073  -2.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.160  -1.355   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.369  -5.246   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.242   2.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.610   1.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.359   0.227   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.550  -0.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.991  -0.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.242   1.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.051   2.289   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.301   3.809   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.182  -1.183   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.011   3.977   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.577   4.538   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.345   6.060   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.548   7.022   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.982   6.461   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.214   4.939   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.317   8.545   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.516  -2.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.971  -1.968   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.136  -2.976   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.846  -4.488   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.391  -4.993   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.226  -3.986   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.011  -5.496   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.286  -3.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.135  -4.688   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.673  -4.203   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.363  -2.694   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.523  -5.226   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.526  -4.578   0.000  0.00  0.00           O+0
CONECT    1    2    8   49                                                  
CONECT    2    1    3   46                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    1    9                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    6                                                       
CONECT   15   13                                                            
CONECT   16    9   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23    5   24   32                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24    4   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   23   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35                                                            
CONECT   39    3   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46    2   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48    1                                                       
CONECT   50   48                                                            
CONECT   51   46                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₉

Average Mass

680.7090 Da

Monoisotopic Mass

680.20463 Da

IUPAC Name

(2S,3R,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol

Traditional Name

(2S,3R,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)[C@@H]1OC2=CC(O)=CC3=C2[C@H]1C1=C([C@H]([C@H]2[C@H]3[C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1

InChI Identifier

InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35-,39+,40-,41-,42+/m1/s1

InChI Key

UXHSAOFTHSNXMK-KJEVTLEKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stemonoporus canaliculatus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
Indane
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzofurans (CHEBI:3344 )
Stilbenoid dimers, stilbenoid oligomers and bis(bibenzyl)s (C10249 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.14	ALOGPS
logP	7.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	171.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	190.53 m³·mol⁻¹	ChemAxon
Polarizability	71.71 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002873

Chemspider ID

391052

KEGG Compound ID

C10249

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442696

PDB ID

Not Available

ChEBI ID

3344

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for [2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol (NP0051646)

MOL for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

3D MOL for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

3D SDF for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

3D-SDF for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

PDB for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

3D PDB for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

SMILES for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

INCHI for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

Structure for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)

3D Structure for NP0051646 ([2R-(2alpha,2aalpha,7alpha,7aalpha,12alpha,12abeta)]-2,2a,7,7a,12,12a-Hexahydro-2,7,12-tris(4-hydroxyphenyl)-benz[7,8]indeno[2',1':4,5]cycloocta[1,2,3-cd]benzofuran-4,6,9,11,14-pentol)